1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[2,3-c]pyridin-2-ium

C39H33N2O+ — CID 171458845

About 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[2,3-c]pyridin-2-ium

1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[2,3-c]pyridin-2-ium (PubChem CID 171458845) has the molecular formula C39H33N2O+ and a molecular weight of 545.71 g/mol. Its IUPAC name is 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[2,3-c]pyridin-2-ium.

Molecular Properties

• Compound Name: 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[2,3-c]pyridin-2-ium
• PubChem CID: 171458845
• Molecular Formula: C39H33N2O+
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.26
• IUPAC Name: 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[2,3-c]pyridin-2-ium
• SMILES: Cc1c(-c2c3oc4ccc(-n5c6ccccc6c6ccccc65)cc4c3cc[n+]2C)cc(C(C)(C)C)c2ccccc12
• InChI: InChI=1S/C39H33N2O/c1-24-26-12-6-7-13-27(26)33(39(2,3)4)23-31(24)37-38-30(20-21-40(37)5)32-22-25(18-19-36(32)42-38)41-34-16-10-8-14-28(34)29-15-9-11-17-35(29)41/h6-23H,1-5H3/q+1
• InChIKey: SUOBLEBBMXZNRP-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 21.95 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[2,3-c]pyridin-2-ium?

The IUPAC name of 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[2,3-c]pyridin-2-ium (CID 171458845) is 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[2,3-c]pyridin-2-ium.

What is the SMILES notation for 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[2,3-c]pyridin-2-ium?

The canonical SMILES for 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[2,3-c]pyridin-2-ium is Cc1c(-c2c3oc4ccc(-n5c6ccccc6c6ccccc65)cc4c3cc[n+]2C)cc(C(C)(C)C)c2ccccc12.

What is the InChIKey of 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[2,3-c]pyridin-2-ium?

The InChIKey is SUOBLEBBMXZNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N2O/c1-24-26-12-6-7-13-27(26)33(39(2,3)4)23-31(24)37-38-30(20-21-40(37)5)32-22-25(18-19-36(32)42-38)41-34-16-10-8-14-28(34)29-15-9-11-17-35(29)41/h6-23H,1-5H3/q+1.

What are the key properties of 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[2,3-c]pyridin-2-ium?

1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[2,3-c]pyridin-2-ium has a molecular weight of 545.71 g/mol, XLogP of 9.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[2,3-c]pyridin-2-ium is sourced from PubChem (CID 171458845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).